4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene

C30H20N2O4S3 — CID 23658761

IUPAC4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene
SMILESO=S(=O)(c1ccccc1)n1c2c(c3ccccc31)C=Cc1c(n(S(=O)(=O)c3ccccc3)c3ccccc13)S2
InChIInChI=1S/C30H20N2O4S3/c33-38(34,21-11-3-1-4-12-21)31-27-17-9-7-15-23(27)25-19-20-26-24-16-8-10-18-28(24)32(30(26)37-29(25)31)39(35,36)22-13-5-2-6-14-22/h1-20H
InChIKeyMRIZAXIWDZWXNM-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.70
Rot. Bonds4

About 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene

4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene (PubChem CID 23658761) has the molecular formula C30H20N2O4S3 and a molecular weight of 568.70 g/mol. Its IUPAC name is 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene.

Molecular Properties

Compound Name4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene
PubChem CID23658761
Molecular FormulaC30H20N2O4S3
Molecular Weight568.70 g/mol
Exact Mass568.06
IUPAC Name4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene
SMILESO=S(=O)(c1ccccc1)n1c2c(c3ccccc31)C=Cc1c(n(S(=O)(=O)c3ccccc3)c3ccccc13)S2
InChIInChI=1S/C30H20N2O4S3/c33-38(34,21-11-3-1-4-12-21)31-27-17-9-7-15-23(27)25-19-20-26-24-16-8-10-18-28(24)32(30(26)37-29(25)31)39(35,36)22-13-5-2-6-14-22/h1-20H
InChIKeyMRIZAXIWDZWXNM-UHFFFAOYSA-N
XLogP6.70
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene?
The IUPAC name of 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene (CID 23658761) is 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene.
What is the SMILES notation for 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene?
The canonical SMILES for 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene is O=S(=O)(c1ccccc1)n1c2c(c3ccccc31)C=Cc1c(n(S(=O)(=O)c3ccccc3)c3ccccc13)S2.
What is the InChIKey of 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene?
The InChIKey is MRIZAXIWDZWXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O4S3/c33-38(34,21-11-3-1-4-12-21)31-27-17-9-7-15-23(27)25-19-20-26-24-16-8-10-18-28(24)32(30(26)37-29(25)31)39(35,36)22-13-5-2-6-14-22/h1-20H.
What are the key properties of 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene?
4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene has a molecular weight of 568.70 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,21-bis(benzenesulfonyl)-2-thia-4,21-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1(14),3(11),5,7,9,12,15,17,19-nonaene is sourced from PubChem (CID 23658761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).